[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C54H44F6N2O11 — CID 162561212

IUPAC[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(-c2ccc(N=O)cc2COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C54H44F6N2O11/c55-53(56,57)27-1-29-68-43-19-9-37(10-20-43)51(65)72-45-15-3-35(4-16-45)7-25-49(63)70-33-39-31-41(61)13-23-47(39)48-24-14-42(62-67)32-40(48)34-71-50(64)26-8-36-5-17-46(18-6-36)73-52(66)38-11-21-44(22-12-38)69-30-2-28-54(58,59)60/h3-26,31-32H,1-2,27-30,33-34,61H2/b25-7+,26-8+
InChIKeyJEOQCIJFXZIDBM-CFMYDQSQSA-N
MW1010.94 g/mol
LogP12.73
Rot. Bonds22

About [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 162561212) has the molecular formula C54H44F6N2O11 and a molecular weight of 1010.94 g/mol. Its IUPAC name is [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID162561212
Molecular FormulaC54H44F6N2O11
Molecular Weight1010.94 g/mol
Exact Mass1010.28
IUPAC Name[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESNc1ccc(-c2ccc(N=O)cc2COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C54H44F6N2O11/c55-53(56,57)27-1-29-68-43-19-9-37(10-20-43)51(65)72-45-15-3-35(4-16-45)7-25-49(63)70-33-39-31-41(61)13-23-47(39)48-24-14-42(62-67)32-40(48)34-71-50(64)26-8-36-5-17-46(18-6-36)73-52(66)38-11-21-44(22-12-38)69-30-2-28-54(58,59)60/h3-26,31-32H,1-2,27-30,33-34,61H2/b25-7+,26-8+
InChIKeyJEOQCIJFXZIDBM-CFMYDQSQSA-N
XLogP12.73
TPSA179.11 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.94
LogP ≤ 512.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate with MolForge

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Related Compounds

[4-[3-[[5-nitro-2-[4-nitro-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 76720991
4-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]butyl 3,5-diaminobenzoate
CID 66822873
7-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyheptyl 3,5-diaminobenzoate
CID 66822365
[4-[2-(2,4-diaminophenyl)ethenyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 142716757
8-[3-[4-[4-(5,5,5-trifluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]octyl 3,5-diaminobenzoate
CID 66823122
[4-[(E)-3-[2-(2-nitro-4-nitrosophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 162585092
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
[4-[(E)-3-oxo-3-(2-phenylethoxy)prop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 163559377
2-[3-[4-[4-(3,3,3-trifluoropropoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823053
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-[3-[2-(2,4-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 3-fluoro-4-(4,4,4-trifluorobutoxy)benzoate
CID 77222393
[4-[(E)-3-iodo-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 155479567

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 162561212) is [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is Nc1ccc(-c2ccc(N=O)cc2COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c(COC(=O)/C=C/c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is JEOQCIJFXZIDBM-CFMYDQSQSA-N. The full InChI is InChI=1S/C54H44F6N2O11/c55-53(56,57)27-1-29-68-43-19-9-37(10-20-43)51(65)72-45-15-3-35(4-16-45)7-25-49(63)70-33-39-31-41(61)13-23-47(39)48-24-14-42(62-67)32-40(48)34-71-50(64)26-8-36-5-17-46(18-6-36)73-52(66)38-11-21-44(22-12-38)69-30-2-28-54(58,59)60/h3-26,31-32H,1-2,27-30,33-34,61H2/b25-7+,26-8+.
What are the key properties of [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 1010.94 g/mol, XLogP of 12.73, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 162561212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).